3-({1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)propan-1-ol

• ChemBase编号: 582220
• 分子式: C20H25FN2O
• 平均质量: 328.4237032
• 单一同位素质量: 328.19509165
• SMILES: N1(c2ccc(c3cc(F)ccc3)cc2)CCC(CC1)NCCCO
• Canonical SMILES: OCCCNC1CCN(CC1)c1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C20H25FN2O/c21-18-4-1-3-17(15-18)16-5-7-20(8-6-16)23-12-9-19(10-13-23)22-11-2-14-24/h1,3-8,15,19,22,24H,2,9-14H2
• InChIKey: PCNQUZLRRMJGBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)propan-1-ol
• IUPAC传统名: 3-({1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)propan-1-ol
• 别名: 3-{[1-(3'-fluorobiphenyl-4-yl)piperidin-4-yl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.34423342
• LogD (pH = 7.4): 0.3284197
• Log P: 2.8848329
• 摩尔折射率: 97.1533 cm^3
• 极化性: 38.226803 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.55
• LOG S: -3.62
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6